7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole

C25H27NS — CID 174538682

IUPAC7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole
SMILESCCCCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3.c1cscn1
InChIInChI=1S/C22H24.C3H3NS/c1-2-3-7-16-9-6-11-20-19(16)14-15-21-18-10-5-4-8-17(18)12-13-22(20)21;1-2-5-3-4-1/h5-6,9-11,14-15H,2-4,7-8,12-13H2,1H3;1-3H
InChIKeyPZSBZZRZANSDDR-UHFFFAOYSA-N
MW373.57 g/mol
LogP7.38
Rot. Bonds3

About 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole

7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole (PubChem CID 174538682) has the molecular formula C25H27NS and a molecular weight of 373.57 g/mol. Its IUPAC name is 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole.

Molecular Properties

Compound Name7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole
PubChem CID174538682
Molecular FormulaC25H27NS
Molecular Weight373.57 g/mol
Exact Mass373.19
IUPAC Name7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole
SMILESCCCCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3.c1cscn1
InChIInChI=1S/C22H24.C3H3NS/c1-2-3-7-16-9-6-11-20-19(16)14-15-21-18-10-5-4-8-17(18)12-13-22(20)21;1-2-5-3-4-1/h5-6,9-11,14-15H,2-4,7-8,12-13H2,1H3;1-3H
InChIKeyPZSBZZRZANSDDR-UHFFFAOYSA-N
XLogP7.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.57
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435742
7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene
CID 174755759
benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435741
1-(5,6,7,8-tetrahydrochrysen-1-yl)pyrrole
CID 174854598
cinnoline;1,2,11,12-tetrahydrochrysene
CID 174316438
1,7-naphthyridine;1,2,11,12-tetrahydrochrysene;hydrochloride
CID 174712080
1,6-naphthyridine;1,2,11,12-tetrahydrochrysene;hydrochloride
CID 174712744
1,7-naphthyridine;1,2,11,12-tetrahydrochrysene;dihydrochloride
CID 174697585
benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene
CID 174378285
7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine
CID 174573297
5-[2-(4-ethoxyphenyl)-5,6,7,8-tetrahydrochrysen-1-yl]-2,3-dihydrothiophene
CID 174510657
4,9-dihexylpicene
CID 58426524

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole?
The IUPAC name of 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole (CID 174538682) is 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole.
What is the SMILES notation for 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole?
The canonical SMILES for 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole is CCCCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3.c1cscn1.
What is the InChIKey of 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole?
The InChIKey is PZSBZZRZANSDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24.C3H3NS/c1-2-3-7-16-9-6-11-20-19(16)14-15-21-18-10-5-4-8-17(18)12-13-22(20)21;1-2-5-3-4-1/h5-6,9-11,14-15H,2-4,7-8,12-13H2,1H3;1-3H.
What are the key properties of 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole?
7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole has a molecular weight of 373.57 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole is sourced from PubChem (CID 174538682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).